1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea

C19H29N3O4 — CID 51129446

IUPAC1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)NCCC(=O)N2CCCCCC2)cc(OC)c1
InChIInChI=1S/C19H29N3O4/c1-25-16-11-15(12-17(13-16)26-2)14-21-19(24)20-8-7-18(23)22-9-5-3-4-6-10-22/h11-13H,3-10,14H2,1-2H3,(H2,20,21,24)
InChIKeyITCFDKNCYHEILY-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.30
Rot. Bonds7

About 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea

1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea (PubChem CID 51129446) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea
PubChem CID51129446
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)NCCC(=O)N2CCCCCC2)cc(OC)c1
InChIInChI=1S/C19H29N3O4/c1-25-16-11-15(12-17(13-16)26-2)14-21-19(24)20-8-7-18(23)22-9-5-3-4-6-10-22/h11-13H,3-10,14H2,1-2H3,(H2,20,21,24)
InChIKeyITCFDKNCYHEILY-UHFFFAOYSA-N
XLogP2.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea
CID 52810254
N-[(3,5-dimethoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 6734588
1-[[3-(dimethylamino)phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea
CID 60607645
3-[2-(3-methoxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013797
3-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 113411593
N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethoxybenzamide
CID 26500774
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566
3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947043
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 56826154
N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide
CID 75371481
3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654881
3,5-dimethoxy-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 17191669

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea (CID 51129446) is 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea is COc1cc(CNC(=O)NCCC(=O)N2CCCCCC2)cc(OC)c1.
What is the InChIKey of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea?
The InChIKey is ITCFDKNCYHEILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-25-16-11-15(12-17(13-16)26-2)14-21-19(24)20-8-7-18(23)22-9-5-3-4-6-10-22/h11-13H,3-10,14H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea?
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea has a molecular weight of 363.46 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 51129446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).